methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(quinolin-4-ylmethyl)amine

• ChemBase编号: 861110
• 分子式: C18H21N5
• 平均质量: 307.39284
• 单一同位素质量: 307.1796957
• SMILES: n1n2c(cc1CN(Cc1c3c(ncc1)cccc3)C)CNCC2
• Canonical SMILES: CN(Cc1ccnc2c1cccc2)Cc1cc2n(n1)CCNC2
• InChI: InChI=1S/C18H21N5/c1-22(13-15-10-16-11-19-8-9-23(16)21-15)12-14-6-7-20-18-5-3-2-4-17(14)18/h2-7,10,19H,8-9,11-13H2,1H3
• InChIKey: MWHLSJLYOMPVRU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(quinolin-4-ylmethyl)amine
• IUPAC传统名: methyl({4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl})(quinolin-4-ylmethyl)amine
• 别名: N-methyl-1-(4-quinolinyl)-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.1783302
• LogD (pH = 7.4): 0.9675787
• Log P: 1.6129273
• 摩尔折射率: 102.6723 cm^3
• 极化性: 36.680164 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.81
• LOG S: -1.13
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 4